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ENAMINE-ZINC03180588

 MMsINC code: MMs01297505
Type: Neutral
Formula: C21H26N2O3S
SMILES:   S(=O)(=O)(NCc1ccccc1)c1cc(ccc1)C(=O)N1CC(CC(C1)C)C
InChI:   InChI=1/C21H26N2O3S/c1-16-11-17(2)15-23(14-16)21(24)19-9-6-10-20(12-19)27(25,26)22-13-18-7-4-3-5-8-18/h3-10,12,16-17,22H,11,13-15H2,1-2H3/t16-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.2379 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.516 g/mol  logS: -4.18859  SlogP: 3.5496  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.165313  Sterimol/B1: 2.55385  Sterimol/B2: 2.67219  Sterimol/B3: 6.23996
  Sterimol/B4: 7.93195  Sterimol/L: 15.2057 
 
 Surface and Volume Properties
  Accessible surface: 659.126  Positive charged surface: 393.895  Negative charged surface: 265.23  Volume: 371.875
  Hydrophobic surface: 506.669  Hydrophilic surface: 152.457
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.